English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

TU3

Summary

Name:	[6-(3-hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone
Formula:	C21 H20 N2 O5
Formal charge:	0
Formula weight:	380.394 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[6-(3-hydroxy-4-methylphenyl)pyrazin-2-yl](3,4,5-trimethoxyphenyl)methanone
OpenEye OEToolkits	2.0.7	[6-(4-methyl-3-oxidanyl-phenyl)pyrazin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(c1cc(c(c(c1)OC)OC)OC)c2cncc(n2)c3cc(c(cc3)C)O
InChI	InChI	1.03	InChI=1S/C21H20N2O5/c1-12-5-6-13(7-17(12)24)15-10-22-11-16(23-15)20(25)14-8-18(26-2)21(28-4)19(9-14)27-3/h5-11,24H,1-4H3
InChIKey	InChI	1.03	KWJXOYGITCRCRW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2cncc(n2)c3ccc(C)c(O)c3
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)C(=O)c2cncc(n2)c3ccc(C)c(O)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1O)c2cncc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1O)c2cncc(n2)C(=O)c3cc(c(c(c3)OC)OC)OC

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon